N-(4-methoxyphenyl)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-amine

• ChemBase ID: 588965
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: n1c(oc(c1CN1CC(Nc2ccc(cc2)OC)CCC1)C)c1sccc1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C21H25N3O2S/c1-15-19(23-21(26-15)20-6-4-12-27-20)14-24-11-3-5-17(13-24)22-16-7-9-18(25-2)10-8-16/h4,6-10,12,17,22H,3,5,11,13-14H2,1-2H3
• InChIKey: IDFYCVBXVHDPGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-(4-methoxyphenyl)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-amine
• Synonyms: N-(4-methoxyphenyl)-1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.472164
• LogD (pH = 7.4): 3.1333437
• Log P: 3.5218778
• Molar Refractivity: 119.8863 cm^3
• Polarizability: 42.117638 Å^3
• Polar Surface Area: 50.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.4
• LOG S: -4.56
• Polar Surface Area: 50.53 Å^2
• Rotatable Bonds: 5